GENERAL INFO

Title: /template-2/ts1_t2/c4 ts1c4_BFOAIN_t2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/236929
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C48H35N7O5Pd2
Calculation type: Geometry optimization TS
Method(s): RMN15
Temperature 353.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2859.85212562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2333 -5.2221 0.6258 5.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-424.5893 -384.1645 -354.9268 -50.9702 -6.7225 -31.6249

JOB |

Energies

Energy Value Units
SCF Done: -2859.85212562 Eh
Zero-point correction 0.732144 Eh
Thermal correction to Energy 0.805227 Eh
Thermal correction to Enthalpy 0.806345 Eh
Thermal correction to Gibbs Free Energy 0.613881 Eh
Sum of electronic and zero-point Energies -2859.119981 Eh
Sum of electronic and thermal Energies -2859.046899 Eh
Sum of electronic and thermal Enthalpies -2859.045781 Eh
Sum of electronic and thermal Free Energies -2859.238245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2333 -5.2221 0.6258 5.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-424.5894 -384.1644 -354.9268 -50.9702 -6.7224 -31.6249

JOB |

Energies

Energy Value Units
SCF Done: -2863.03298650 Eh

Energy Value Units
HF -2863.0329865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3819 -5.4856 0.0046 7.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-455.1907 -391.1448 -350.0429 -74.1886 -7.5774 -46.3407

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